6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid

C12H16N2O6 — CID 115941916

IUPAC6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid
SMILESCC(C)(C)OCCOc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6/c1-12(2,3)20-5-4-19-10-9(14(17)18)6-8(7-13-10)11(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyHWSJURZNZMNPFF-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.88
Rot. Bonds6

About 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid

6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid (PubChem CID 115941916) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid
PubChem CID115941916
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid
SMILESCC(C)(C)OCCOc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6/c1-12(2,3)20-5-4-19-10-9(14(17)18)6-8(7-13-10)11(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyHWSJURZNZMNPFF-UHFFFAOYSA-N
XLogP1.88
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-hydroxypropoxy)-5-nitropyridine-3-carboxylic acid
CID 81437686
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid
CID 81438700
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 106794598
6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114942695
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-[(2-hydroxy-3-methoxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438118
5-nitro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine-3-carboxylic acid
CID 81440461
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid (CID 115941916) is 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid is CC(C)(C)OCCOc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid?
The InChIKey is HWSJURZNZMNPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-12(2,3)20-5-4-19-10-9(14(17)18)6-8(7-13-10)11(15)16/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid?
6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 115941916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).